(2-((5-Chloro-2-((2,5-dichloro-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide

ID: ALA5081174

Chembl Id: CHEMBL5081174

PubChem CID: 166627448

Max Phase: Preclinical

Molecular Formula: C28H35Cl3N7OP

Molecular Weight: 622.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CCN(c3cc(Cl)c(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1

Standard InChI:  InChI=1S/C28H35Cl3N7OP/c1-36-12-14-37(15-13-36)19-8-10-38(11-9-19)25-17-20(29)24(16-21(25)30)34-28-32-18-22(31)27(35-28)33-23-6-4-5-7-26(23)40(2,3)39/h4-7,16-19H,8-15H2,1-3H3,(H2,32,33,34,35)

Standard InChI Key:  NGCUFPTULYPMMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5081174

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 622.97

Molecular Weight (Monoisotopic): 621.1706

AlogP: 6.39

#Rotatable Bonds: 7

Polar Surface Area: 76.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.58

CX Basic pKa: 8.35

CX LogP: 4.95

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.28

References

1. Li S, Zhang T, Zhu SJ, Lei C, Lai M, Peng L, Tong L, Pang Z, Lu X, Ding J, Ren X, Yun CH, Xie H, Ding K..  (2022)  Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR^T790M/C797S Mutants.,  13  (2.0): [PMID:35178175] [10.1021/acsmedchemlett.1c00555]

Source

Source(1):

• Scientific Literature